4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one

C14H16O — CID 81421411

IUPAC4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one
SMILESCC1(C)CC2C(=O)CC2c2ccccc21
InChIInChI=1S/C14H16O/c1-14(2)8-11-10(7-13(11)15)9-5-3-4-6-12(9)14/h3-6,10-11H,7-8H2,1-2H3
InChIKeyVXNHXRNANBXKRE-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.04
Rot. Bonds

About 4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one

4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one (PubChem CID 81421411) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one
PubChem CID81421411
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one
SMILESCC1(C)CC2C(=O)CC2c2ccccc21
InChIInChI=1S/C14H16O/c1-14(2)8-11-10(7-13(11)15)9-5-3-4-6-12(9)14/h3-6,10-11H,7-8H2,1-2H3
InChIKeyVXNHXRNANBXKRE-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one?
The IUPAC name of 4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one (CID 81421411) is 4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one.
What is the SMILES notation for 4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one?
The canonical SMILES for 4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one is CC1(C)CC2C(=O)CC2c2ccccc21.
What is the InChIKey of 4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one?
The InChIKey is VXNHXRNANBXKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-14(2)8-11-10(7-13(11)15)9-5-3-4-6-12(9)14/h3-6,10-11H,7-8H2,1-2H3.
What are the key properties of 4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one?
4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one has a molecular weight of 200.28 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one is sourced from PubChem (CID 81421411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).